oxolan-3-ylmethanol

• ChemBase ID: 63355
• Molecular Formular: C5H10O2
• Molecular Mass: 102.1317
• Monoisotopic Mass: 102.06807956
• SMILES: C1(CO)COCC1
• Canonical SMILES: OCC1COCC1
• InChI: InChI=1S/C5H10O2/c6-3-5-1-2-7-4-5/h5-6H,1-4H2
• InChIKey: PCPUMGYALMOCHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxolan-3-ylmethanol
• IUPAC Traditional name: oxolan-3-ylmethanol
• Synonyms: Tetrahydro-3-furanmethanol; Tetrahydrofuran-3-ylmethanol; 四氢-3-呋喃甲醇

Database IDs

• CAS Number: 15833-61-1
• MDL Number: MFCD00075198
• PubChem SID: 162029094; 24860831
• PubChem CID: 139980

CALCULATED PROPERTIES

• Acid pKa: 15.394866
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.49980217
• LogD (pH = 7.4): -0.49980217
• Log P: -0.49980217
• Molar Refractivity: 26.855 cm^3
• Polarizability: 10.544464 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76-77 °C/4 mmHg(lit.)
• Flash Point: 208.4 °F; 98 °C
• Density: 1.061 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.456(lit.)
• Hydrophobicity(logP): -0.942

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 95%; 99%
• Contains: 250 ppm BHT as inhibitor
• Empirical Formula (Hill Notation): C5H10O2

DETAILS

Sigma Aldrich - 340588

Packaging
1, 5, 25 g in glass bottle